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Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction. The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet prop ....Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction. The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet properties, and benchmarking and development of new computational methods. Significant benefits include focused strategies to design and identify commercially viable lanthanide-based molecular memories, and advance our understanding of the quantum mechanics of strongly correlated 4f electron systems.Read moreRead less
Computational design of high-temperature lanthanide-based molecular magnets. This project aims to improve our knowledge of special molecules pivotal to develop enhanced computer memories, namely Lanthanide Single-Molecule Magnets. The development of faster and more energy-efficient computers crucially depends on increasing their data storage capacity. Harnessing single molecules as tiny magnetic needles to store information is the next fundamental step. Recent findings have seen breakthroughs to ....Computational design of high-temperature lanthanide-based molecular magnets. This project aims to improve our knowledge of special molecules pivotal to develop enhanced computer memories, namely Lanthanide Single-Molecule Magnets. The development of faster and more energy-efficient computers crucially depends on increasing their data storage capacity. Harnessing single molecules as tiny magnetic needles to store information is the next fundamental step. Recent findings have seen breakthroughs towards the development of a commercially viable molecular computer. This project will develop ab-initio computational methods for the systematic rational design of high-temperature lanthanide-based single-molecule magnet materials.Read moreRead less